3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile

C8H11NO3S — CID 64905584

IUPAC3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H11NO3S/c1-6(4-9)8(10)7-2-3-13(11,12)5-7/h6-7H,2-3,5H2,1H3
InChIKeyZHOJTEPSPQMYRA-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.15
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile

3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile (PubChem CID 64905584) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile
PubChem CID64905584
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H11NO3S/c1-6(4-9)8(10)7-2-3-13(11,12)5-7/h6-7H,2-3,5H2,1H3
InChIKeyZHOJTEPSPQMYRA-UHFFFAOYSA-N
XLogP0.15
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 64905176
2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905786
N-cyano-1,1-dioxothiolane-3-carboxamide
CID 79195189
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033
N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64904761
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220299
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
CID 49063506

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile (CID 64905584) is 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile?
The InChIKey is ZHOJTEPSPQMYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-6(4-9)8(10)7-2-3-13(11,12)5-7/h6-7H,2-3,5H2,1H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile?
3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile has a molecular weight of 201.25 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 64905584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).